methyl (2R,4S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 712882
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H25N3O4/c1-11-9-12(2)19(17-11)7-4-5-15(21)18-8-6-13(20)10-14(18)16(22)23-3/h9,13-14,20H,4-8,10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: MRLYZPMEDGSHHO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4730643
• LogD (pH = 7.4): -0.4700413
• Log P: -0.47000262
• 摩尔折射率: 96.1805 cm^3
• 极化性: 32.85007 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.69
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6